(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide

C34H34Cl3N3O4S — CID 125108152

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C34H34Cl3N3O4S/c1-3-24(2)38-34(42)32(20-25-10-5-4-6-11-25)39(22-26-12-7-8-15-31(26)37)33(41)23-40(29-14-9-13-28(36)21-29)45(43,44)30-18-16-27(35)17-19-30/h4-19,21,24,32H,3,20,22-23H2,1-2H3,(H,38,42)/t24-,32+/m1/s1
InChIKeyOMSOTCDVPNZUFJ-QNLPTKCRSA-N
MW687.09 g/mol
LogP7.40
Rot. Bonds13

About (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125108152) has the molecular formula C34H34Cl3N3O4S and a molecular weight of 687.09 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID125108152
Molecular FormulaC34H34Cl3N3O4S
Molecular Weight687.09 g/mol
Exact Mass685.13
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C34H34Cl3N3O4S/c1-3-24(2)38-34(42)32(20-25-10-5-4-6-11-25)39(22-26-12-7-8-15-31(26)37)33(41)23-40(29-14-9-13-28(36)21-29)45(43,44)30-18-16-27(35)17-19-30/h4-19,21,24,32H,3,20,22-23H2,1-2H3,(H,38,42)/t24-,32+/m1/s1
InChIKeyOMSOTCDVPNZUFJ-QNLPTKCRSA-N
XLogP7.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.09
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125094158
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 125075035
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132748320
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125104882
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133220879
(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125096628
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125096176
2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259125
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100690523
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125110704
N-butan-2-yl-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133153543
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 125111170

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide (CID 125108152) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide is CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is OMSOTCDVPNZUFJ-QNLPTKCRSA-N. The full InChI is InChI=1S/C34H34Cl3N3O4S/c1-3-24(2)38-34(42)32(20-25-10-5-4-6-11-25)39(22-26-12-7-8-15-31(26)37)33(41)23-40(29-14-9-13-28(36)21-29)45(43,44)30-18-16-27(35)17-19-30/h4-19,21,24,32H,3,20,22-23H2,1-2H3,(H,38,42)/t24-,32+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 687.09 g/mol, XLogP of 7.40, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125108152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).